CID 697903

612042-13-4

Structural Information

Molecular Formula
C10H10F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)
InChIKey
XNOHFTISYMPZGD-UHFFFAOYSA-N
Compound name
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.02826 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.03554 157.5
[M+Na]+ 320.01748 164.8
[M-H]- 296.02098 155.8
[M+NH4]+ 315.06208 171.8
[M+K]+ 335.99142 161.0
[M+H-H2O]+ 280.02552 149.0
[M+HCOO]- 342.02646 169.9
[M+CH3COO]- 356.04211 196.5
[M+Na-2H]- 318.00293 160.6
[M]+ 297.02771 155.9
[M]- 297.02881 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.